Cuminyl acetate
PubChem CID: 100990
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| Compound Synonyms | Cuminyl acetate, 4-Isopropylbenzyl acetate, 59230-57-8, p-Isopropylbenzyl acetate, (4-propan-2-ylphenyl)methyl acetate, Benzenemethanol, 4-(1-methylethyl)-, acetate, EINECS 261-671-5, p-Cymen-7-ol acetate, BRN 1950785, 4-(1-Methylethyl)benzenemethanol acetate, p-Cymene-7-ol acetate, Cuminic alcohol, acetate, DTXSID0052259, Benzenemethanol, 4-(1-methylethyl)-, 1-acetate, 3-06-00-01912 (Beilstein Handbook Reference), Cuminyl acetic acid, ACETIC ACID 4-ISOPROPYLBENZYL ESTER, YDV7UWR262, SCHEMBL873057, DTXCID9030830, AKOS024323718, NS00012144, Q63398877, 261-671-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CC=O)OCcccccc6))CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-propan-2-ylphenyl)methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QBCRVYRADYXNOW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cuminyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Cuminyl acetate |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3 |
| Smiles | CC(C)C1=CC=C(C=C1)COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bunium Persicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1137240 - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699624